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DOE OSTI2025

Interpreting dynamic-compression experiments to uncover the time dependence of freezing: Application to gallium

Using pulsed-power magnetic field sources to compress gallium to gigapascal pressures on nanosecond timescales, we report here experiments on shockless dynamic compression of a liquid metal. Time-resolved velocimetry data reveal signatures of rapid freezing from a metastable liquid state, and we demonstrate that the kinetics of this nonequilibrium solidification can be accurately simulated with a computational modeling framework we have developed in previous studies, where classical nucleation theory is coupled with hydrodynamics. Notably, velocity traces in some of our experiments show evidence of a phase transition, while others do not, even though other types of evidence suggest that solidification may be occurring in all of them. We explain how predictions made by our models regarding the presence or absence of these phase-transition signatures motivated additional experiments that later confirmed the theoretical predictions. Our analysis shows that due to the rapid, quasi-isentropic nature of the loading path, our experiments were able to compress liquid gallium to metastable states that are undercooled below the equilibrium melt temperature by more than 300 K and exhibit pressures that approach five times the equilibrium melt pressure. The understanding gained in this study should form the basis for future dynamic-compression experiments aimed at interrogating melt curves at high pressures.

gallium↗

DOE OSTI2018

Water Film Structure during Rupture as Revealed by MDS Image Analysis

The structure of thin water films during the rupture process was investigated by a new approach, which combines molecular dynamics simulation (MDS) with image processing analysis. The analysis procedure was developed to convert MDS trajectories to readable 3D images. The water films were studied at different thicknesses by MDS to determine the critical thickness at which the film ruptures. The potential energy of each specific film thickness during the simulation time was analyzed, and the results showed that the potential energy of stable films remained unchanged while the potential energy kept decreasing for films which ruptured during the simulation time. By applying the new procedure, the molecular porosity, which is defined as the void fraction between the volume of molecular pores in the water film and the total volume of the water film, was calculated. The results of molecular porosity for different film thicknesses during the simulation time suggested a critical molecular porosity as 49%. In other words, stable films have a molecular porosity of less than 49%. If a water film has a molecular porosity greater than 49%, rupture occurs during the simulation. This research was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

molecular dynamics simulation, film stability, ima↗

DOE OSTI2020

Computational Analysis of Water Film Thickness During Rain Events for Assessing Hydroplaning Risk Part 2: Rough Road Surfaces

Hydroplaning occurs when a water film forms on a road during a rain event and vehicles are traveling at a speed that does not provide sufficient time for the tires to push the water film out of the tire path. Under these conditions, the tire loses contact with the road and the driver may lose control over the vehicle. The present study is a part of a multiyear research effort aimed at gaining a better understanding of the factors that contribute to hydroplaning risk in order to minimize the occurrence of hydroplaning accidents. Three-dimensional computational fluid dynamics (CFD) analysis was used to investigate the water film thickness on multilane roads, one of the key parameters in evaluating hydroplaning risk. In the first part of the study, water films forming on wide roadways, i.e. multilane highways with 2, 4, and 6 lanes per side, were analyzed, with varying cross slope, longitudinal slope, and rainfall rate. Roadways with and without curbs and drainage were included in the analysis. The analysis in the first part was limited to nearly smooth asphalt or concrete surfaces because the maximum roughness height that can be specified in a CFD model using wall functions to determine shear stress at the road surface boundary is one half the thickness of computational cell layer adjacent to the boundary and the need to resolve the vertical velocity distribution in a thin water film requires cell layers that are a fraction of a millimeter thick. In this part of the study, the analysis was extended to consider the influence of pavement roughness over a range extending up 3.6 mm on the development of water film thickness. Various methods of modeling roughness were investigated and are presented: the roughness height model, a meshed-out geometry of the macrotexture of the pavement, and a porous region model. The computational results were analyzed and compared with experimental measurements performed by Gallaway et al.

42 ENGINEERING↗

DOE OSTI2024

Entropy Analysis of FPGA Interconnect and Switch Matrices for Physical Unclonable Functions

Random variations in microelectronic circuit structures represent the source of entropy for physical unclonable functions (PUFs). In this paper, we investigate delay variations that occur through the routing network and switch matrices of a field-programmable gate array (FPGA). The delay variations are isolated from other components of the programmable logic, e.g., look-up tables (LUTs), flip-flops (FFs), etc., using a feature of Xilinx FPGAs called dynamic partial reconfiguration (DPR). A set of partial designs is created to fix the placement of a time-to-digital converter (TDC) and supporting infrastructure to enable the path delays through the target interconnect and switch matrices to be extracted by subtracting out common-mode delay components. Delay variations are analyzed in the different levels of routing resources available within FPGAs, i.e., local routing and across-chip routing. Data are collected from a set of Xilinx Zynq 7010 devices, and a statistical analysis of within-die variations in delay through a set of the randomly-generated and hand-crafted interconnects is presented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

SU-C-303-02: Correlating Metabolic Response to Radiation Therapy with HIF-1alpha Expression

Purpose: To understand radiation induced alterations in cellular metabolism which could be used to assess treatment or normal tissue response to aid in patient-specific adaptive radiotherapy. This work aims to compare the metabolic response of two head and neck cell lines, one malignant (UM-SCC-22B) and one benign (Normal Oral Keratinocyte), to ionizing radiation. Responses are compared to alterations in HIF-1alpha expression. These dynamics can potentially serve as biomarkers in assessing treatment response allowing for patient-specific adaptive radiotherapy. Methods: Measurements of metabolism and HIF-1alpha expression were taken before and X minutes after a 10 Gy dose of radiation delivered via an orthovoltage x-ray source. In vitro changes in metabolic activity were measured via fluorescence lifetime imaging (FLIM) to assess the mean lifetime of NADH autofluorescence following a dose of 10 Gy. HIF-1alpha expression was measured via immunohistochemical staining of in vitro treated cells and expression was quantified using the FIJI software package. Results: FLIM demonstrated a decrease in the mean fluorescence lifetime of NADH by 100 ps following 10 Gy indicating a shift towards glycolytic pathways for malignant cells; whereas this benign cell line showed little change in metabolic signature. Immunohistochemical analysis showed significant changes in HIF-1alpha expression in response to 10 Gy of radiation that correlate to metabolic profiles. Conclusion: Radiation induces significant changes in metabolic activity and HIF-1alpha expression. These alterations occur on time scales approximating the duration of common radiation treatments (approximately tens of minutes). Further understanding these dynamics has important implications with regard to improvement of therapy and biomarkers of treatment response.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Comparing the Performance of Three Land Models in Global C Cycle Simulations: A Detailed Structural Analysis: Structural Analysis of Land Models

Land models are valuable tools to understand the dynamics of global carbon (C) cycle. Various models have been developed and used for predictions of future C dynamics but uncertainties still exist. Diagnosing the models’ behaviors in terms of structures can help to narrow down the uncertainties in prediction of C dynamics. In this study three widely used land surface models, namely CSIRO’s Atmosphere Biosphere Land Exchange (CABLE) with 9 C pools, Community Land Model (version 3.5) combined with Carnegie-Ames-Stanford Approach (CLM-CASA) with 12 C pools and Community Land Model (version 4) (CLM4) with 26 C pools were driven by the observed meteorological forcing. The simulated C storage and residence time were used for analysis. The C storage and residence time were computed globally for all individual soil and plant pools, as well as net primary productivity (NPP) and its allocation to different plant components’ based on these models. Remotely sensed NPP and statistically derived HWSD, and GLC2000 datasets were used as a reference to evaluate the performance of these models. Results showed that CABLE exhibited better agreement with referenced C storage and residence time for plant and soil pools, as compared with CLM-CASA and CLM4. CABLE had longer bulk residence time for soil C pools and stored more C in roots, whereas, CLM-CASA and CLM4 stored more C in woody pools due to differential NPP allocation. Overall, these results indicate that the differences in C storage and residence times in three models are largely due to the differences in their fundamental structures (number of C pools), NPP allocation and C transfer rates. Our results have implications in model development and provide a general framework to explain the bias/uncertainties in simulation of C storage and residence times from the perspectives of model structures.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Combining RAVEN, RELAP5-3D, and PHISICS for Fuel Cycle and Core Design Analysis for New Cladding Criteria

The Nuclear Regulatory Commission (NRC) has considered revision of 10 CFR 50.46C rule to account for the effects of burn-up rate in future analysis of reactor accident scenarios so that safety margins may evolve with the operation and reloading of the reactor as dynamic limits. In order to find these limiting conditions, both cladding oxidation and maximum temperature must be cast as functions of fuel exposure. It is computationally intensive to run a plant model through a long duration operational transient to the time of fuel reload, and this must be repeated for each reload until the time of the accident scenario. Moreover, fuel reload patterns may differ in many ways so that calculations with many different core configurations must be considered. To perform such new analyses in a reasonable amount of computational time with good accuracy, Idaho National Laboratory (INL) has developed new multi-physics tools by combining existing codes and adding new capabilities. The Parallel Highly Innovative Simulation INL Code System (PHISICS) toolkit for neutronic and reactor physics is coupled with the Reactor Excursion and Leak Analysis Program (RELAP5-3D) for the Loss of Coolant Accident (LOCA) analysis and RAVEN for the Probabilistic Risk Assessment (PRA) and margin characterization analysis. Expansion of code capability was also necessary. For RELAP5-3D to process a single sequence of cores in a continuous run required modification of RELAP5-3D to restart a sequence of input decks, each with a slightly modified neutronics model or thermal-hydraulic flow region and culminating in an accident scenario. A new multi-deck input processing capability was developed and verified for this analysis. In conclusion, the combined RAVEN/PHISICS/RELAP5-3D tool is used to analyze a typical Pressurized Water Reactor (PWR).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Raman Spectroscopy of Isotopic Water Diffusion in Ultraviscous, Glassy, and Gel States in Aerosol by Use of Optical Tweezers

The formation of ultraviscous, glassy, and amorphous gel states in aqueous aerosol following the loss of water results in nonequilibrium dynamics due to the extended time scales for diffusive mixing. Existing techniques for measuring water diffusion by isotopic exchange are limited by contact of samples with the substrate, and methods applied to infer diffusion coefficients from mass transport in levitated droplets requires analysis by complex coupled differential equations to derive diffusion coefficients. Here, we present a new technique that combines contactless levitation with aerosol optical tweezers with isotopic exchange (D 2 O/H 2 O) to measure the water diffusion coefficient over a broad range (D w ≈ 10 -12 -10 -17 m 2 s -1 ) in viscous organic liquids (citric acid, sucrose, and shikimic acid) and inorganic gels (magnesium sulfate, MgSO 4 ). For the organic liquids in binary and ternary mixtures, D w depends on relative humidity and follows a simple compositional Vignes relationship. In MgSO 4 droplets, water diffusivity decreases sharply with water activity and is consistent with predictions from percolation theory. These measurements show that, by combining micrometer-sized particle levitation (a contactless measurement with rapid mixing times) with an established probe of water diffusion, D w can be simply and directly quantified for amorphous and glassy states that are inaccessible to existing methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

The split of the 1??! peak observed in the X-ray emission (XE) spectrum of liquid water has been the focus of intense research over the last two decades. Although several hypotheses have been proposed to explain the origin of the 1??! splitting, a general consensus has not yet been reached. In this study, we introduce a novel theoretical/computational approach which, combining pathintegral molecular dynamics (PIMD) simulations carried out with the MB-pol potential energy function and time-dependent density functional theory (TD-DFT) calculations, correctly predicts the split of the 1??! peak in liquid water and not in crystalline ice. A systematic analysis in terms of the underlying local structure of liquid water at ambient conditions indicates that several different hydrogen-bonding motifs contribute to the overall XE lineshape in the energy range corresponding to emissions from the 1??! orbitals, which suggests that it is not possible to unambiguously attribute the split of the 1??! peak to only two specific structural arrangements of the underlying hydrogen-bonding network.

Cruzeiro, Vinicius↗

DOE OSTI2021

Tolyporphins A–R, unusual tetrapyrrole macrocycles in a cyanobacterium from Micronesia, assessed quantitatively from the culture HT-58-2

The ‘pigments of life’ family has been enlarged by the discovery of the tetrapyrrole macrocycles dubbed tolyporphins, which are present in a cyanobacterial culture (HT-58-2). Of the 18 known tolyporphins, fourteen (A–J and L–O) are dioxobacteriochlorins, three (K, Q and R) are oxochlorins, and one (P) is a porphyrin. The members with a given chromophore absorb similarly but not identically with each other, presenting the problem of absorption spectral aliasing. Tolyporphins G and H are isomers, as are tolyporphins L–O, given the nature of the peripheral ( C -glycoside, –OH, or –OAc) substituents, presenting the (isobaric) problem of mass spectrometric analysis. The distribution of tolyporphin members is known to change over time and under different growth conditions, however, the complexity of the tolyporphins mixture presents challenges toward characterization of the underlying factors that alter such distributions. Liquid chromatography-mass spectrometry with dynamic multiple reaction monitoring (LC-MS-dMRM) was employed to characterize the distribution of tolyporphins under distinct growth media, using two semisynthetic standards, tolyporphin A O,O -dibutyrate and tolyporphin D O,O,O,O -tetrabutyrate. Growth in media containing both ammonium and nitrate salts versus nitrate alone affords increased production of tolyporphins. The absorption spectra of tolyporphins A–R have been reevaluated with regards to molar absorption coefficients, are compared with those of selected tetrapyrrole macrocycles to better understand the effects of chromophores and substituents, and are made available here in print and digital forms for comparison with isolated tolyporphins and mixtures thereof. Together, the work provides the foundation for quantitative assessment of these unusual natural products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Exciton dynamics and non-linearities in two-dimensional hybrid organic perovskites

Due to their high potentiality for photovoltaic applications or coherent light sources, a renewed interest in hybrid organic perovskites has emerged for few years. When they are arranged in two dimensions, these materials can be considered as hybrid quantum wells. One consequence of the unique structure of 2D hybrid organic perovskites is a huge exciton binding energy that can be tailored through chemical engineering. We present experimental investigations of the exciton non-linearities by means of femtosecond pump-probe spectroscopy. The exciton dynamics is fitted with a bi-exponential decay with a free exciton life-time of ∼100 ps. Moreover, an ultrafast intraband relaxation (<150 fs) is also reported. Finally, the transient modification of the excitonic line is analyzed through the moment analysis and described in terms of reduction of the oscillator strength and linewidth broadening. We show that excitonic non-linearities in 2D hybrid organic perovskites share some behaviours of inorganic semiconductors despite their high exciton binding energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Continuous Emulation and Multiscale Visualization of Traffic Flow Using Stationary Roadside Sensor Data

With the advent of the next-generation traffic monitoring systems, there has been a significant increase in the spatial-temporal resolution of vehicle mobility data in many cities. Effective analysis and visualization of such data can provide transportation planners with data-driven insights, which can facilitate the understanding of multiscale traffic dynamics. In this paper, we present a web-based traffic emulator for emulating and visualizing near-real-time and historical traffic flows on highways using data from road-side sensors. To construct a continuous traffic flow, the emulator adopts an analytical pipeline that can (a) integrate traffic data collected from discrete road-side radar detection sensors, (b) interpolate traffic conditions (vehicle speed and volume) on unmeasured road segments based on traffic flow theory, and (c) generate lane-specific vehicle trajectories and movements using a mathematically optimized representation of the road network. Our app also provides an integrated visual workflow that allows users to explore the interconnected traffic dynamics using an appropriate traffic flow visualization selected based on the level of detail. We devise two innovative geo-visualization techniques that utilize an animated strips-network representation and a lane usage matrix to visualize lane performances. To ensure a smooth emulation of large-scale traffic flow in an easy-to-access web environment, we implement the emulator using client-side GPU-accelerated techniques. Lastly, we close with a case study that visualizes traffic dynamics of two scenarios - an afternoon peak hour and a traffic accident - in Chattanooga, Tennessee. Our app visualizes the responses of traffic dynamics during different traffic conditions, and to the presence of the traffic accident at different spatial scales.

42 ENGINEERING↗

DOE OSTI2022

Accumulator Sizing for the Hybrid Hydraulic Electric Architecture (HHEA) Using Dynamic Programming

Abstract The Hybrid Hydraulic Electric Architecture (HHEA) is an approach to electrifying and improving that does not require very large electric machines. The majority power is provided hydraulically via a set of common pressure rails while small electric machines are used to modulate that power to meet exact demand. Each common pressure rail has an accumulator, which keeps the pressure of each rail near constant as long as the volume in the accumulator does not change much. A main pump adds or removes fluid from each accumulator as needed to reduce volume changes in the accumulators. It is the operation of this main pump which is investigated here. In previous analysis it was assumed that the size of the accumulators was large enough to account for any difference in fluid volume without significantly changing the pressure. In this paper, the required accumulator sizes are studied using a dynamic programming approach. At each time step the inlet and outlet of the main pump could be connected to any of the common pressure rails. These decisions for the main pump were optimized to minimize the required accumulator size. Case studies are conducted using drive cycles from a 22-ton excavator, a 20-ton wheel loader and a 5-ton excavator. The machines could be operated with total accumulator sizes of less than 20, 10, and 5 liters respectively. Required accumulator size was found to vary with pump flow rate, the frequency at which the pump/motor was able to change operating conditions, the tolerance level of pressure deviation and the accumulator’s polytropic index.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Quantifying the Role of Ocean Dynamics in SST Variability across GCMs and Observations

Abstract Midlatitude SSTs forced by mesoscale oceanic processes can affect the large-scale atmosphere, pointing to the ocean’s crucial role outside the tropics. Previous studies have shown oceanic mesoscale processes’ effect on global and regional climate variability. This study quantifies the local contribution of ocean dynamics to mixed-layer temperature across the globe by directly estimating the ocean heat flux divergence resolved by state-of-the-art ocean reanalysis, eddy-resolving, and eddy-parameterized versions of two U.S. national climate models and indirectly from air–sea flux satellite-based estimates. Our results show that the eddy-resolving climate simulations resolve mixed-layer temperature variances that are larger and closer to those inferred from observations than both their eddy-parameterized counterparts and ECCO over much of the extratropics. The observations and the eddy-resolving models indicate a more significant role of ocean dynamics in the mixed-layer temperature variability than the surface fluxes over most extratropics compared to their eddy-parameterized versions. A frequency domain analysis shows that the better-resolved ocean mesoscale and thermal gradients enhance the variance over a time scale from 2 months to 30 years. Results show agreement in the ocean’s contribution among satellite-based estimates, ocean reanalysis products, and ocean eddy-resolving simulations. At the same time, differences emerge for ECCO and the eddy-parameterized models, suggesting that surface fluxes account for a larger fraction of the mixed-layer temperature variability in most of the extratropics.

Siqueira, L.↗

DOE OSTI2015

Microbial Community Dynamics and Activity Link to Indigo Production from Indole in Bioaugmented Activated Sludge Systems

Biosynthesis of the popular dyestuff indigo from indole has been comprehensively studied using pure cultures, but less has been done to characterize the indigo production by microbial communities. In our previous studies, a wild strain Comamonas sp. MQ was isolated from activated sludge and the recombinant Escherichia coli nagAc carrying the naphthalene dioxygenase gene (nag) from strain MQ was constructed, both of which were capable of producing indigo from indole. Herein, three activated sludge systems, G1 (non-augmented control), G2 (augmented with Comamonas sp. MQ), and G3 (augmented with recombinant E. coli nagAc), were constructed to investigate indigo production. After 132-day operation, G3 produced the highest yields of indigo (99.5 ± 3.0 mg/l), followed by G2 (27.3 ± 1.3 mg/l) and G1 (19.2 ± 1.2 mg/l). The microbial community dynamics and activities associated with indigo production were analyzed by Illumina Miseq sequencing of 16S rRNA gene amplicons. The inoculated strain MQ survived for at least 30 days, whereas E. coli nagAc was undetectable shortly after inoculation. Quantitative real-time PCR analysis suggested the abundance of naphthalene dioxygenase gene (nagAc) from both inoculated strains was strongly correlated with indigo yields in early stages (0–30 days) (P < 0.001) but not in later stages (30–132 days) (P > 0.10) of operation. Based on detrended correspondence analysis (DCA) and dissimilarity test results, the communities underwent a noticeable shift during the operation. Among the four major genera (> 1% on average), the commonly reported indigo-producing populations Comamonas and Pseudomonas showed no positive relationship with indigo yields (P > 0.05) based on Pearson correlation test, while Alcaligenes and Aquamicrobium, rarely reported for indigo production, were positively correlated with indigo yields (P < 0.05). This study should provide new insights into our understanding of indigo bio-production by microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Analysis of the elliptic integrable non-linear system in IOTA using tracking of a single electron

Integrable nonlinear lattices that can be realized in practical accelerators are of great interest, as they offer the potential to support high-intensity beams via Landau damping of collective instabilities. One such system, based on an elliptic potential, has been extensively studied at the IOTA storage ring at Fermilab. The analysis of strongly nonlinear dynamics with multi-particle bunches is challenging due to the rapid decoherence of kicked beams. IOTA has the capability to track single electrons using linear multi-anode photomultiplier tubes for simultaneously measuring transverse coordinates and arrival times of synchrotron-radiation pulses. This technology enables the full reconstruction of turn-by-turn positions and momenta in all three planes for a single particle. Using this apparatus, we measured the dependence of small-amplitude tunes on the strength of the nonlinear magnet, as well as tunes dependence on oscillations amplitudes.

Romanov, A. [Fermilab]↗

DOE OSTI2024

Offline Power Systems Applications Enabled by Phasor Measurement Units: Technical Assistance to the Power Sectors of Southeast Asia

This report provides a brief overview of several offline (non-real-time) applications facilitated by high-resolution time-synchronized measurements recorded by phasor measurement units (PMUs). The high reporting rate and time-synchronization of PMU records provide a detailed view of power system dynamics, enabling electric utilities to obtain a better understanding of their systems. In this report, the following applications have been reviewed: Power plant model validation, System model validation, Ringdown oscillation analysis, Frequency response analysis, Postmortem analysis of disturbance events Along with a brief technical background of the applications above, applicable North American Electric Reliability Corporation (NERC) standards have been discussed, and examples of implementation in North American organizations have been provided. Implementing several of the discussed applications may need a preliminary stage of data gathering from multiple entities, and several frameworks and process flows have been formulated by organizations around the world for this purpose. However, the data-gathering stage has not been considered in the scope of the present report.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗